(E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-tris(oxidanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[3-azanyl-4-[(2S,4S,5R)-5-[(E)-4-(2-chloranyl-5-fluoranyl-phenoxy)but-2-en-2-yl]-4-oxidanyl-oxolan-2-yl]oxy-phenyl]-2-methyl-prop-2-enamide

Systemtic Name: (E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-tris(oxidanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[3-azanyl-4-[(2S,4S,5R)-5-[(E)-4-(2-chloranyl-5-fluoranyl-phenoxy)but-2-en-2-yl]-4-oxidanyl-oxolan-2-yl]oxy-phenyl]-2-methyl-prop-2-enamide Openeye Name: (E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[3-amino-4-[(2S,4S,5R)-5-[(E)-3-(2-chloro-5-fluoro-phenoxy)-1-methyl-prop-1-enyl]-4-hydroxy-tetrahydrofuran-2-yl]oxy-phenyl]-2-methyl-prop-2-enamide CAS Name: (E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[3-amino-4-[[(2S,4S,5R)-5-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-en-2-yl]-4-hydroxy-2-oxolanyl]oxy]phenyl]-2-methyl-2-propenamide IUPAC Name: (E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[3-amino-4-[(2S,4S,5R)-5-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-en-2-yl]-4-hydroxyoxolan-2-yl]oxyphenyl]-2-methylprop-2-enamide Traditional Name: (E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[3-amino-4-[(2S,4S,5R)-5-[(E)-3-(2-chloro-5-fluoro-phenoxy)-1-methyl-prop-1-enyl]-4-hydroxy-tetrahydrofuran-2-yl]oxy-phenyl]-2-methyl-acrylamide Formula: C31H36ClFN2O10 MolecularWeight: 651.076343

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCOC1=C(C=CC(=C1)F)Cl)C2C(CC(O2)OC3=C(C=C(C=C3)C=C(C)C(=O)NC4C(C(C5C(C4O)OCO5)O)O)N)O

Isomeric SMILES

C/C(=C\COC1=C(C=CC(=C1)F)Cl)/[C@@H]2[C@H](C[C@@H](O2)OC3=C(C=C(C=C3)/C=C(\C)/C(=O)N[C@@H]4[C@@H]([C@H]([C@@H]5[C@H]([C@@H]4O)OCO5)O)O)N)O

InChI

InChI=1S/C31H36ClFN2O10/c1-14(7-8-41-22-11-17(33)4-5-18(22)32)28-20(36)12-23(45-28)44-21-6-3-16(10-19(21)34)9-15(2)31(40)35-24-25(37)27(39)30-29(26(24)38)42-13-43-30/h3-7,9-11,20,23-30,36-39H,8,12-13,34H2,1-2H3,(H,35,40)/b14-7+,15-9+/t20-,23+,24+,25-,26+,27+,28+,29-,30+/m0/s1